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Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides.
Spectrochim Acta A Mol Biomol Spectrosc
May 2024
Department of Chemistry, University of Illinois Chicago, Chicago, IL 60607, USA. Electronic address:
Vibrational circular dichroism (VCD) spectra have been computed with qualitatively correct sign patterns for α-helical peptides using various methods, ranging from empirical models to ab initio quantum mechanical computations. However, some details, such as deuteration effects and isotope substitution shifts and sign patterns for the resultant amide I' band shape, have remained a predictive challenge. Fully optimized computations for a 25-residue Ala-rich peptide, including implicit solvent corrections and explicit side chains that experimentally stabilize these model helical peptides in water, have been carried out using density functional theory (DFT).
View Article and Find Full Text PDFIdentification of non-ischaemic fibrosis in male veteran endurance athletes, mechanisms and association with premature ventricular beats.
Sci Rep
September 2023
Biomedical Imaging Sciences Department, Leeds Institute of Cardiovascular and Metabolic Medicine, University of Leeds, Leeds, LS2 9JT, UK.
Article Synopsis
- A study found that nearly half (48%) of veteran endurance athletes showed signs of left ventricular fibrosis, as identified through advanced cardiac imaging techniques.
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Erratum: Exploring the pharmacological action mechanism of couplet medicines on the treatment of migraine based on network pharmacology.
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Frontiers Media SA, Lausanne, Switzerland.
[This corrects the article DOI: 10.3389/fphar.2022.
View Article and Find Full Text PDFECD exciton chirality method today: a modern tool for determining absolute configurations.
Chirality
February 2022
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
The application of the exciton chirality method (ECM) to interpret electronic circular dichroism (ECD) spectra is a well-established and still popular approach to assign the absolute configuration (AC) of natural products, chiral organic compounds, and organometallic species. The method applies to compounds containing at least two chromophores with electric dipole allowed transitions (e.g.
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